First-principles study of chemical reactions at metal surfaces
نویسندگان
چکیده
We have studied the adsorption state and the hydrogenation process of formate on clean and Zn-deposited Cu(111) surfaces by using DFT-GGA-pseudopotential calculations. After the deposition of Zn on the Cu(111) surface, the Zn atom is substitutionally adsorbed in the first layer of the Cu surface and Cu-Zn surface alloys are formed which is in agreement with experimental results. However, our calculation suggests that the surface structure changes dramatically and the Zn atom is pulled out on the surface to form the active site during the methanol synthesis.
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